4-[[1-[1-[1-[6-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]pyrazin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C57H57FN16O5 — CID 171629445

About 4-[[1-[1-[1-[6-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]pyrazin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[[1-[1-[1-[6-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]pyrazin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171629445) has the molecular formula C57H57FN16O5 and a molecular weight of 1065.19 g/mol. Its IUPAC name is 4-[[1-[1-[1-[6-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]pyrazin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[[1-[1-[1-[6-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]pyrazin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171629445
• Molecular Formula: C57H57FN16O5
• Molecular Weight: 1065.19 g/mol
• Exact Mass: 1064.47
• IUPAC Name: 4-[[1-[1-[1-[6-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]pyrazin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(CC#Cc3cncc(N4CCC(C(=O)N5CCC(n6cc(CNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)cn6)CC5)CC4)n3)CC2)c(F)c1
• InChI: InChI=1S/C57H57FN16O5/c1-35-64-46-9-8-44(38-13-18-61-49(59)28-38)66-53(46)73(35)41-7-10-47(43(58)29-41)69-26-24-68(25-27-69)19-3-4-39-32-60-33-50(65-39)70-20-14-37(15-21-70)55(77)71-22-16-40(17-23-71)72-34-36(31-63-72)30-62-45-6-2-5-42-52(45)57(79)74(56(42)78)48-11-12-51(75)67-54(48)76/h2,5-10,13,18,28-29,31-34,37,40,48,62H,11-12,14-17,19-27,30H2,1H3,(H2,59,61)(H,67,75,76)
• InChIKey: KNQMOYURVYEGMV-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 238.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.19
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[1-[1-[6-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]pyrazin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[[1-[1-[1-[6-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]pyrazin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171629445) is 4-[[1-[1-[1-[6-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]pyrazin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[[1-[1-[1-[6-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]pyrazin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[[1-[1-[1-[6-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]pyrazin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is Cc1nc2ccc(-c3ccnc(N)c3)nc2n1-c1ccc(N2CCN(CC#Cc3cncc(N4CCC(C(=O)N5CCC(n6cc(CNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)cn6)CC5)CC4)n3)CC2)c(F)c1.

What is the InChIKey of 4-[[1-[1-[1-[6-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]pyrazin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is KNQMOYURVYEGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H57FN16O5/c1-35-64-46-9-8-44(38-13-18-61-49(59)28-38)66-53(46)73(35)41-7-10-47(43(58)29-41)69-26-24-68(25-27-69)19-3-4-39-32-60-33-50(65-39)70-20-14-37(15-21-70)55(77)71-22-16-40(17-23-71)72-34-36(31-63-72)30-62-45-6-2-5-42-52(45)57(79)74(56(42)78)48-11-12-51(75)67-54(48)76/h2,5-10,13,18,28-29,31-34,37,40,48,62H,11-12,14-17,19-27,30H2,1H3,(H2,59,61)(H,67,75,76).

What are the key properties of 4-[[1-[1-[1-[6-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]pyrazin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[[1-[1-[1-[6-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]pyrazin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1065.19 g/mol, XLogP of 4.77, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[1-[1-[6-[3-[4-[4-[5-(2-amino-4-pyridinyl)-2-methylimidazo[4,5-b]pyridin-3-yl]-2-fluorophenyl]piperazin-1-yl]prop-1-ynyl]pyrazin-2-yl]piperidine-4-carbonyl]piperidin-4-yl]pyrazol-4-yl]methylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171629445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).